| drug_name,SMILES,Molecular weight,Clint,logP,pKa,solubility,permeability,plasma_protein_binding,fu_in_vitro |
| alogliptin,CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N,339.3969,3.33334,-0.9,8.5,19.2,1.059,20.0,0.8 |
| doravirine,CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F,425.75,1.514285714,3,9.47,0.0055,25.0,76.0,0.24 |
| vemurafenib,CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F,489.93,0.30752,3,7.9,0.0055,2.9,99.0,0.010000000000000009 |
| fruquintinib,CC1=C(C2=C(O1)C=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(=O)NC,393.39,0.211428571,4.26,2.78,0.0007,30.0,95.3,0.04700000000000004 |
| ponatinib,CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5,532.56,8.547636143,5.14,2.77,0.16,4.4,99.92,0.0008000000000000229 |
| ibrutinib,C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N,440.5,238.0957143,3.97,3.74,0.003,57.9,97.3,0.027000000000000024 |
| alpelisib,CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F,441.4758,2.190480571,2.96,3.26,0.02,3.84,89.0,0.10999999999999999 |
| linagliptin,CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C,472.5502,1.0,1.7,8.6,0.9,3.56,89.5,0.10499999999999998 |
| mavorixafor,C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3,349.4793,14.64288643,2.4,11.5,3.3,1.12,94.0,0.06000000000000005 |
| axitinib,CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4,386.4772,5.00001,3.5,4.8,0.0002,13.8,99.0,0.010000000000000009 |
| tivozanib,CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl,454.8681,0.178571786,4.09,5.9,0.09,2.855,99.0,0.010000000000000009 |
| vonoprazan,CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3,345.4,23.166713,2.74,9.3,0.55,17.8,86.5,0.135 |
| istradefylline,CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,384.4336,1.095240286,2.5,7.8,0.0006,32.3,98.0,0.020000000000000018 |
| momelotinib,C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N,414.4668,24.52385857,2.96,1.4,0.002,30.4,91.0,0.08999999999999997 |
| ruxolitinib,C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,306.4,4.214294143,2.814,4.3 and 11.8,0.15,21.5,97.0,0.030000000000000027 |
| rilpivirine,CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N,366.4,2.809529429,4.32,3.26,0.02,12.0,99.7,0.0030000000000000027 |
| adagrasib,CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F,604.1,8.809541429,5.02,3.33,0.0055,6.84,97.7,0.02300000000000002 |
| belumosudil,CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5,452.5156,5.476201429,3.8,1.57,0.0055,0.294,99.9,0.0009999999999998899 |
| bictegravir,C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F,471.4,0.12000024,2.1,8.3,0.1,6.2,99.0,0.010000000000000009 |
| zanubrutinib,C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N,471.5509,43.33342,4.2,3.3,0.052,90.0,94.0,0.06000000000000005 |
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